Bromine in PDB 6g35: Crystal Structure of Haspin in Complex with 5-Bromotubercidin

All present enzymatic activity of Crystal Structure of Haspin in Complex with 5-Bromotubercidin:
2.7.11.1;

The structure of Crystal Structure of Haspin in Complex with 5-Bromotubercidin, PDB code: 6g35 was solved by C.Heroven, A.Chaikuad, C.Bountra, C.H.Arrowsmith, A.M.Edwards, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.87 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.301, 78.760, 79.300, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 18.3

The structure of Crystal Structure of Haspin in Complex with 5-Bromotubercidin also contains other interesting chemical elements:

Cobalt	(Co)	1 atom
Sodium	(Na)	1 atom

The binding sites of Bromine atom in the Crystal Structure of Haspin in Complex with 5-Bromotubercidin (pdb code 6g35). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Haspin in Complex with 5-Bromotubercidin, PDB code: 6g35:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Haspin in Complex with 5-Bromotubercidin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Haspin in Complex with 5-Bromotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br802 b:16.4 occ:0.30 BR A:EKK802 0.0 16.4 0.3 C6 A:EKK802 1.8 17.8 0.7 C6 A:EKK802 1.9 16.0 0.3 BR A:BR803 2.0 22.5 0.1 C7 A:EKK802 2.9 16.8 0.7 BR A:BR803 2.9 31.2 0.3 C5 A:EKK802 2.9 17.5 0.7 C5 A:EKK802 2.9 15.8 0.3 C7 A:EKK802 2.9 15.5 0.3 N1 A:EKK802 3.3 17.1 0.7 N1 A:EKK802 3.4 15.4 0.3 C8 A:EKK802 3.5 17.0 0.7 C8 A:EKK802 3.5 15.4 0.3 BR A:BR803 3.6 25.9 0.2 CD2 A:PHE605 3.7 16.7 1.0 CE2 A:PHE605 3.9 16.8 1.0 O A:HOH1082 4.0 31.9 1.0 N A:EKK802 4.0 18.2 0.7 C10 A:EKK802 4.0 17.2 0.7 N A:EKK802 4.1 16.0 0.3 C10 A:EKK802 4.1 15.5 0.3 CG A:PHE605 4.2 16.3 1.0 CD1 A:ILE686 4.3 17.7 1.0 CG2 A:ILE686 4.4 16.5 1.0 CB A:ILE686 4.5 15.7 1.0 CB A:PHE605 4.7 16.1 1.0 CZ A:PHE605 4.7 17.2 1.0 CG1 A:VAL498 4.7 17.2 1.0 CD A:LYS511 4.8 19.6 1.0 CB A:ALA509 4.8 17.0 1.0 N2 A:EKK802 4.8 17.9 0.7 N2 A:EKK802 4.9 15.7 0.3 CB A:LYS511 4.9 17.1 1.0 CD1 A:PHE605 4.9 16.7 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Haspin in Complex with 5-Bromotubercidin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Haspin in Complex with 5-Bromotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br803 b:31.2 occ:0.30 BR A:BR803 0.0 31.2 0.3 BR A:BR803 2.1 25.9 0.2 O A:HOH1082 2.3 31.9 1.0 BR A:EKK802 2.9 16.4 0.3 BR A:BR803 3.3 22.5 0.1 N A:ASP687 3.5 17.0 1.0 NZ A:LYS511 3.5 21.5 1.0 CA A:ASP687 3.6 17.8 1.0 O A:HOH938 3.6 20.3 1.0 CD A:LYS511 3.8 19.6 1.0 CB A:ASP687 3.9 19.8 1.0 CB A:ILE686 4.0 15.7 1.0 CE2 A:PHE605 4.1 16.8 1.0 CE A:LYS511 4.1 20.9 1.0 C6 A:EKK802 4.1 17.8 0.7 C6 A:EKK802 4.2 16.0 0.3 CZ A:PHE605 4.3 17.2 1.0 CD1 A:ILE686 4.4 17.7 1.0 C A:ILE686 4.5 15.7 1.0 CG A:ASP687 4.5 22.6 1.0 OE2 A:GLU535 4.5 23.9 1.0 C5 A:EKK802 4.6 17.5 0.7 CG1 A:ILE686 4.6 16.3 1.0 C5 A:EKK802 4.6 15.8 0.3 OD1 A:ASP687 4.7 23.3 1.0 CA A:ILE686 4.7 15.3 1.0 CD2 A:PHE605 4.8 16.7 1.0 CG2 A:ILE686 4.8 16.5 1.0 C A:ASP687 4.9 17.6 1.0 O3 A:EKK802 5.0 18.8 0.3

Bromine binding site 3 out of 4 in the Crystal Structure of Haspin in Complex with 5-Bromotubercidin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Haspin in Complex with 5-Bromotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br803 b:22.5 occ:0.15 BR A:BR803 0.0 22.5 0.1 BR A:EKK802 2.0 16.4 0.3 N1 A:EKK802 3.0 17.1 0.7 O A:HOH1082 3.1 31.9 1.0 N1 A:EKK802 3.1 15.4 0.3 CG A:PHE605 3.2 16.3 1.0 CD2 A:PHE605 3.2 16.7 1.0 BR A:BR803 3.3 31.2 0.3 C6 A:EKK802 3.3 17.8 0.7 C6 A:EKK802 3.4 16.0 0.3 CD1 A:PHE605 3.5 16.7 1.0 CE2 A:PHE605 3.5 16.8 1.0 CG2 A:ILE686 3.5 16.5 1.0 CG2 A:ILE557 3.6 17.9 0.5 CB A:PHE605 3.7 16.1 1.0 CG2 A:ILE557 3.8 18.0 0.5 CE1 A:PHE605 3.8 16.9 1.0 CZ A:PHE605 3.8 17.2 1.0 C7 A:EKK802 3.8 16.8 0.7 C8 A:EKK802 3.8 17.0 0.7 CB A:ILE686 3.9 15.7 1.0 C8 A:EKK802 3.9 15.4 0.3 C7 A:EKK802 3.9 15.5 0.3 CG1 A:ILE557 3.9 18.7 0.5 CG1 A:ILE557 4.1 18.9 0.5 CB A:ILE557 4.2 17.6 0.5 CB A:ILE557 4.4 17.7 0.5 C5 A:EKK802 4.6 17.5 0.7 C5 A:EKK802 4.6 15.8 0.3 BR A:BR803 4.8 25.9 0.2 CD1 A:ILE686 4.8 17.7 1.0 CA A:ILE686 4.8 15.3 1.0 CG1 A:ILE686 5.0 16.3 1.0 CD1 A:ILE557 5.0 19.8 0.5

Bromine binding site 4 out of 4 in the Crystal Structure of Haspin in Complex with 5-Bromotubercidin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Haspin in Complex with 5-Bromotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br803 b:25.9 occ:0.25 BR A:BR803 0.0 25.9 0.2 BR A:BR803 2.1 31.2 0.3 O3 A:EKK802 3.1 18.8 0.3 O3 A:EKK802 3.1 25.4 0.7 NZ A:LYS511 3.2 21.5 1.0 CE A:LYS511 3.6 20.9 1.0 BR A:EKK802 3.6 16.4 0.3 CB A:ASP687 3.7 19.8 1.0 O A:HOH965 3.7 27.0 1.0 CD A:LYS511 3.8 19.6 1.0 CG A:ASP687 3.9 22.6 1.0 C5 A:EKK802 3.9 17.5 0.7 C5 A:EKK802 3.9 15.8 0.3 CD1 A:ILE686 4.0 17.7 1.0 CA A:ASP687 4.1 17.8 1.0 C6 A:EKK802 4.1 17.8 0.7 OD2 A:ASP687 4.2 30.3 1.0 C6 A:EKK802 4.2 16.0 0.3 O A:HOH1082 4.3 31.9 1.0 OD1 A:ASP687 4.3 23.3 1.0 N A:ASP687 4.4 17.0 1.0 C A:EKK802 4.5 18.2 0.3 CZ A:PHE495 4.5 21.3 1.0 C A:EKK802 4.5 23.6 0.7 CE2 A:PHE495 4.7 22.9 1.0 O A:HOH905 4.8 36.7 1.0 CG1 A:ILE686 4.8 16.3 1.0 BR A:BR803 4.8 22.5 0.1 CG A:LYS511 4.8 18.0 1.0 CB A:ILE686 4.8 15.7 1.0 CG2 A:VAL498 4.9 17.0 1.0

C.Heroven, V.Georgi, G.K.Ganotra, P.Brennan, F.Wolfreys, R.C.Wade, A.E.Fernandez-Montalvan, A.Chaikuad, S.Knapp. Halogen-Aromatic Pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl. V. 57 7220 2018.
ISSN: ESSN 1521-3773
PubMed: 29601130
DOI: 10.1002/ANIE.201801666